N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide

C12H23N5O2S — CID 106082965

IUPACN-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCc1nnc(NS(=O)(=O)CCCCNC(C)C)nc1C
InChIInChI=1S/C12H23N5O2S/c1-9(2)13-7-5-6-8-20(18,19)17-12-14-10(3)11(4)15-16-12/h9,13H,5-8H2,1-4H3,(H,14,16,17)
InChIKeyCSEPULPDWRQTDR-UHFFFAOYSA-N
MW301.42 g/mol
LogP1.01
Rot. Bonds8

About N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide

N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106082965) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106082965
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC NameN-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCc1nnc(NS(=O)(=O)CCCCNC(C)C)nc1C
InChIInChI=1S/C12H23N5O2S/c1-9(2)13-7-5-6-8-20(18,19)17-12-14-10(3)11(4)15-16-12/h9,13H,5-8H2,1-4H3,(H,14,16,17)
InChIKeyCSEPULPDWRQTDR-UHFFFAOYSA-N
XLogP1.01
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide
CID 106083017
3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide
CID 114389008
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106082732
N-(2-methyl-3-pyridinyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106070211
4-(propan-2-ylamino)-N-(1,3-thiazol-2-yl)butane-1-sulfonamide
CID 106031673
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-piperidin-2-ylethanesulfonamide
CID 114388291
N-(1,3-dimethylpyrazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 102806224
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106423667
N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106042677
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-N-methylethanesulfonamide
CID 106545836
N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974110
N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107575659

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106082965) is N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide is Cc1nnc(NS(=O)(=O)CCCCNC(C)C)nc1C.
What is the InChIKey of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is CSEPULPDWRQTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-9(2)13-7-5-6-8-20(18,19)17-12-14-10(3)11(4)15-16-12/h9,13H,5-8H2,1-4H3,(H,14,16,17).
What are the key properties of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 301.42 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106082965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).